(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

C25H34N2O2S — CID 100533308

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (PubChem CID 100533308) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
• PubChem CID: 100533308
• Molecular Formula: C25H34N2O2S
• Molecular Weight: 426.63 g/mol
• Exact Mass: 426.23
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1
• InChI: InChI=1S/C25H34N2O2S/c1-6-20(4)26-25(29)21(5)27(17-22-9-7-8-19(3)16-22)24(28)14-15-30-23-12-10-18(2)11-13-23/h7-13,16,20-21H,6,14-15,17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1
• InChIKey: LRNDROMVXAIUQX-RTWAWAEBSA-N
• XLogP: 5.12
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide (CID 100533308) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?

The InChIKey is LRNDROMVXAIUQX-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-6-20(4)26-25(29)21(5)27(17-22-9-7-8-19(3)16-22)24(28)14-15-30-23-12-10-18(2)11-13-23/h7-13,16,20-21H,6,14-15,17H2,1-5H3,(H,26,29)/t20-,21+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide has a molecular weight of 426.63 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide is sourced from PubChem (CID 100533308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).